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Chemical ID: 5023049
Chemical ID:
5023049
Name [?]:
bis(2-methylbutyl) pentanedioate
SMILES [?]:
CCC(C)COC(=O)CCCC(=O)OCC(C)CC
InChi [?]:
InChI=1/C15H28O4/c1-5-12(3)10-18-14(16)8-7-9-15(17)19-11-13(4)6-2/h12-13H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,4,17,2,18,10,9,11,5,15,3,16,7,12,8,13,6,14/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:19cCCCCCOCOCCCCOOCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s12;s14;s15;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H28O4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5955 |
Area: | 540.715 |
Solvation: | -2.92233 |
Coulombic: | -37.3505 |
Bond Count [?]
All: | 18 |
Single: | 16 |
Double: | 2 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 272.38 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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